(1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol

C28H39NO3 — CID 97290199

IUPAC(1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
SMILESCC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20-,21+,22-,23-,26-,27+,28+/m0/s1
InChIKeySVYIMXYKHRBHSG-DGZZXUABSA-N
MW437.62 g/mol
LogP5.10
Rot. Bonds1

About (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol

(1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol (PubChem CID 97290199) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol.

Molecular Properties

Compound Name(1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
PubChem CID97290199
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name(1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
SMILESCC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIInChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20-,21+,22-,23-,26-,27+,28+/m0/s1
InChIKeySVYIMXYKHRBHSG-DGZZXUABSA-N
XLogP5.10
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol?
The IUPAC name of (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol (CID 97290199) is (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol.
What is the SMILES notation for (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol?
The canonical SMILES for (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol is CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1.
What is the InChIKey of (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol?
The InChIKey is SVYIMXYKHRBHSG-DGZZXUABSA-N. The full InChI is InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20-,21+,22-,23-,26-,27+,28+/m0/s1.
What are the key properties of (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol?
(1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol has a molecular weight of 437.62 g/mol, XLogP of 5.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,9R,10R,11S,14S)-7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol is sourced from PubChem (CID 97290199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).